I have a question for calculating band structure.

Matt W mattwa... at gmail.com
Sun Jul 2 22:57:30 CEST 2017


I think the exercise is probably based on an early version of the code and 
some things have been rearranged.

The manual for the version of the code you are using is correct for you, 
best to update if you can.

Should be some examples in the $CP2K/tests/QS/regtest-kp directories, I'd 
expect.

Matt

On Saturday, July 1, 2017 at 10:56:39 AM UTC+1, Chanwoo Noh wrote:
>
> Dear all,
>
> I want to calculate the band structure of the MoS2 layer.
> I made the input file by referring to the following exercise: 
> https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation
> In this exercise, BAND_STRUCTURE option is in the FORCE_EVAL -- DFT-- 
> KPOINTS section, 
> but I found that BAND_STRUCTURE option is in the FORCE_EVAL-- DFT--PRINT 
> section in the manual homepage 
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/BAND_STRUCTURE.html
> .
> Which one is right??
> Where can I get any example input file for band structure calculation?
>
>
> Chanwoo Noh,
>
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